4-bromobutanenitrile;prop-2-enoic acid

C7H10BrNO2 — CID 175406699

IUPAC4-bromobutanenitrile;prop-2-enoic acid
SMILESC=CC(=O)O.N#CCCCBr
InChIInChI=1S/C4H6BrN.C3H4O2/c5-3-1-2-4-6;1-2-3(4)5/h1-3H2;2H,1H2,(H,4,5)
InChIKeyVZOUJWPYFODXLK-UHFFFAOYSA-N
MW220.07 g/mol
LogP1.94
Rot. Bonds3

About 4-bromobutanenitrile;prop-2-enoic acid

4-bromobutanenitrile;prop-2-enoic acid (PubChem CID 175406699) has the molecular formula C7H10BrNO2 and a molecular weight of 220.07 g/mol. Its IUPAC name is 4-bromobutanenitrile;prop-2-enoic acid.

Molecular Properties

Compound Name4-bromobutanenitrile;prop-2-enoic acid
PubChem CID175406699
Molecular FormulaC7H10BrNO2
Molecular Weight220.07 g/mol
Exact Mass218.99
IUPAC Name4-bromobutanenitrile;prop-2-enoic acid
SMILESC=CC(=O)O.N#CCCCBr
InChIInChI=1S/C4H6BrN.C3H4O2/c5-3-1-2-4-6;1-2-3(4)5/h1-3H2;2H,1H2,(H,4,5)
InChIKeyVZOUJWPYFODXLK-UHFFFAOYSA-N
XLogP1.94
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.07
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enoic acid;undec-10-enenitrile
CID 118123784
4-bromobutanenitrile;5-bromopentanenitrile
CID 88806001
prop-2-enoic acid;hexahydrate
CID 172682107
ethene;prop-2-enoic acid;hydrate
CID 174424399
carbon dioxide;prop-2-enoic acid
CID 91485631
propa-1,2-diene;prop-2-enoic acid
CID 87528700
azane;prop-2-enoic acid
CID 173158019
prop-2-enoic acid;hydrochloride
CID 22354205
bis(prop-2-enoic acid);hydrochloride
CID 88811054
CID 87061462
CID 87061462
cerium;bis(prop-2-enoic acid)
CID 169316659
iron(2+);prop-2-enoic acid
CID 10290804

Frequently Asked Questions

What is the IUPAC name of 4-bromobutanenitrile;prop-2-enoic acid?
The IUPAC name of 4-bromobutanenitrile;prop-2-enoic acid (CID 175406699) is 4-bromobutanenitrile;prop-2-enoic acid.
What is the SMILES notation for 4-bromobutanenitrile;prop-2-enoic acid?
The canonical SMILES for 4-bromobutanenitrile;prop-2-enoic acid is C=CC(=O)O.N#CCCCBr.
What is the InChIKey of 4-bromobutanenitrile;prop-2-enoic acid?
The InChIKey is VZOUJWPYFODXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrN.C3H4O2/c5-3-1-2-4-6;1-2-3(4)5/h1-3H2;2H,1H2,(H,4,5).
What are the key properties of 4-bromobutanenitrile;prop-2-enoic acid?
4-bromobutanenitrile;prop-2-enoic acid has a molecular weight of 220.07 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutanenitrile;prop-2-enoic acid is sourced from PubChem (CID 175406699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).